Wallqvist A - Search Results

1

Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.

Khavrutskii IV, Smith JB, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. J Chem Phys. 2013 Oct 28;139(16):165104. doi: 10.1063/1.4826470. J Chem Phys. 2013. PMID: 24182085

2

Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

Khavrutskii IV, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. J Chem Theory Comput. 2010 Nov 9;6(11):3427-3441. doi: 10.1021/ct1003302. J Chem Theory Comput. 2010. PMID: 21151738 Free PMC article.

3

On the proper calculation of electrostatic interactions in solid-supported bilayer systems.

Yeh IC, Wallqvist A. Yeh IC, et al. Among authors: wallqvist a. J Chem Phys. 2011 Feb 7;134(5):055109. doi: 10.1063/1.3548836. J Chem Phys. 2011. PMID: 21303169

4

Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

Khavrutskii IV, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. J Chem Theory Comput. 2011 Sep 13;7(9):3001-3011. doi: 10.1021/ct2003786. J Chem Theory Comput. 2011. PMID: 22046108 Free PMC article.

5

Separation of Betti Reaction Product Enantiomers: Absolute Configuration and Inhibition of Botulinum Neurotoxin A.

Cardellina JH 2nd, Vieira RC, Eccard V, Skerry J, Montgomery V, Campbell Y, Roxas-Duncan V, Leister W, Leclair CA, Maloney DJ, Padula D, Pescitelli G, Khavrutskii I, Hu X, Wallqvist A, Smith LA. Cardellina JH 2nd, et al. Among authors: wallqvist a. ACS Med Chem Lett. 2011 Mar 10;2(5):396-401. doi: 10.1021/ml200028z. ACS Med Chem Lett. 2011. PMID: 22102940 Free PMC article.

6

Probing the donor and acceptor substrate specificity of the γ-glutamyl transpeptidase.

Hu X, Legler PM, Khavrutskii I, Scorpio A, Compton JR, Robertson KL, Friedlander AM, Wallqvist A. Hu X, et al. Among authors: wallqvist a. Biochemistry. 2012 Feb 14;51(6):1199-212. doi: 10.1021/bi200987b. Epub 2012 Feb 2. Biochemistry. 2012. PMID: 22257032

7

Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidase.

Ripoll DR, Khavrutskii IV, Chaudhury S, Liu J, Kuschner RA, Wallqvist A, Reifman J. Ripoll DR, et al. Among authors: wallqvist a. PLoS Comput Biol. 2012;8(8):e1002665. doi: 10.1371/journal.pcbi.1002665. Epub 2012 Aug 30. PLoS Comput Biol. 2012. PMID: 22956900 Free PMC article.

8

Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A.

Cardellina JH 2nd, Roxas-Duncan VI, Montgomery V, Eccard V, Campbell Y, Hu X, Khavrutskii I, Tawa GJ, Wallqvist A, Gloer JB, Phatak NL, Höller U, Soman AG, Joshi BK, Hein SM, Wicklow DT, Smith LA. Cardellina JH 2nd, et al. Among authors: wallqvist a. ACS Med Chem Lett. 2012 Apr 2;3(5):387-91. doi: 10.1021/ml200312s. eCollection 2012 May 10. ACS Med Chem Lett. 2012. PMID: 24900483 Free PMC article.

9

A reaction path study of the catalysis and inhibition of the Bacillus anthracis CapD γ-glutamyl transpeptidase.

Khavrutskii IV, Legler PM, Friedlander AM, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. Biochemistry. 2014 Nov 11;53(44):6954-67. doi: 10.1021/bi500623c. Epub 2014 Oct 31. Biochemistry. 2014. PMID: 25334088

10

Modeling the Role of Epitope Arrangement on Antibody Binding Stoichiometry in Flaviviruses.

Ripoll DR, Khavrutskii I, Wallqvist A, Chaudhury S. Ripoll DR, et al. Among authors: wallqvist a. Biophys J. 2016 Oct 18;111(8):1641-1654. doi: 10.1016/j.bpj.2016.09.003. Biophys J. 2016. PMID: 27760352 Free PMC article.

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